./iterations/neb0_image06_iter78_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 03:23:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.307 0.769 0.541- 6 1.56 4 1.58 5 1.58 3 1.85
2 0.331 0.350 0.507- 8 1.59 10 1.60 11 1.62 7 1.62
3 0.420 0.624 0.557- 9 1.35 1 1.85
4 0.318 0.834 0.397- 1 1.58
5 0.372 0.859 0.654- 1 1.58
6 0.158 0.737 0.575- 1 1.56
7 0.228 0.457 0.573- 2 1.62
8 0.355 0.255 0.631- 2 1.59
9 0.534 0.665 0.496- 3 1.35
10 0.240 0.270 0.403- 2 1.60
11 0.409 0.454 0.410- 2 1.62
12 0.553 0.299 0.503-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.306967090 0.769179630 0.540914240
0.330528220 0.349835300 0.506850110
0.420364770 0.624306000 0.556516430
0.317894790 0.833710460 0.397299000
0.371620650 0.858937480 0.654060270
0.157726380 0.737103380 0.575368550
0.228342500 0.456880950 0.573371850
0.355065890 0.254952060 0.631454050
0.534437380 0.664557630 0.495858470
0.239873500 0.270181540 0.402556030
0.408630680 0.453734420 0.409856580
0.552951870 0.299372940 0.503165170
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 2 1 9
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 14.00 19.00
Ionic Valenz
ZVAL = 4.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 76.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867
Thomas-Fermi vector in A = 1.775662
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 7
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.30696709 0.76917963 0.54091424
0.33052822 0.34983530 0.50685011
0.42036477 0.62430600 0.55651643
0.31789479 0.83371046 0.39729900
0.37162065 0.85893748 0.65406027
0.15772638 0.73710338 0.57536855
0.22834250 0.45688095 0.57337185
0.35506589 0.25495206 0.63145405
0.53443738 0.66455763 0.49585847
0.23987350 0.27018154 0.40255603
0.40863068 0.45373442 0.40985658
0.55295187 0.29937294 0.50316517
position of ions in cartesian coordinates (Angst):
3.06967090 7.69179630 5.40914240
3.30528220 3.49835300 5.06850110
4.20364770 6.24306000 5.56516430
3.17894790 8.33710460 3.97299000
3.71620650 8.58937480 6.54060270
1.57726380 7.37103380 5.75368550
2.28342500 4.56880950 5.73371850
3.55065890 2.54952060 6.31454050
5.34437380 6.64557630 4.95858470
2.39873500 2.70181540 4.02556030
4.08630680 4.53734420 4.09856580
5.52951870 2.99372940 5.03165170
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2278
Maximum index for augmentation-charges 4048 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7905130E+03 (-0.2594230E+04)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7242.83705860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90796596
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00766727
eigenvalues EBANDS = -456.06969889
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.51304681 eV
energy without entropy = 790.52071408 energy(sigma->0) = 790.51560257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.6879403E+03 (-0.6708445E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7242.83705860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90796596
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00455725
eigenvalues EBANDS = -1144.02223319
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.57273703 eV
energy without entropy = 102.56817977 energy(sigma->0) = 102.57121794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.1645966E+03 (-0.1641058E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7242.83705860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90796596
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01035562
eigenvalues EBANDS = -1308.62458892
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02382033 eV
energy without entropy = -62.03417596 energy(sigma->0) = -62.02727221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4400487E+01 (-0.4373207E+01)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7242.83705860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90796596
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162129
eigenvalues EBANDS = -1313.02634189
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.42430764 eV
energy without entropy = -66.43592892 energy(sigma->0) = -66.42818140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.8304961E-01 (-0.8293210E-01)
number of electron 75.9999895 magnetization
augmentation part 12.0803643 magnetization
Broyden mixing:
rms(total) = 0.20266E+01 rms(broyden)= 0.20231E+01
rms(prec ) = 0.24538E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7242.83705860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90796596
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159630
eigenvalues EBANDS = -1313.10936651
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.50735724 eV
energy without entropy = -66.51895355 energy(sigma->0) = -66.51122268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) : 0.3881183E+01 (-0.5987146E+01)
number of electron 75.9999869 magnetization
augmentation part 10.9848993 magnetization
Broyden mixing:
rms(total) = 0.21641E+01 rms(broyden)= 0.21565E+01
rms(prec ) = 0.28545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4725
0.4725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7344.23470550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73473066
PAW double counting = 6508.66851357 -6523.58891146
entropy T*S EENTRO = -0.00425887
eigenvalues EBANDS = -1211.63968379
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.62617466 eV
energy without entropy = -62.62191579 energy(sigma->0) = -62.62475504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) : 0.8981594E+00 (-0.7921155E+01)
number of electron 75.9999894 magnetization
augmentation part 11.3009138 magnetization
Broyden mixing:
rms(total) = 0.10475E+01 rms(broyden)= 0.10370E+01
rms(prec ) = 0.13476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8204
1.3233 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7342.88831758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58355955
PAW double counting = 6928.26063202 -6942.27258035
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -1212.86104616
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.72801528 eV
energy without entropy = -61.73961179 energy(sigma->0) = -61.73188078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) : 0.1188776E+01 (-0.1069794E+00)
number of electron 75.9999897 magnetization
augmentation part 11.2172722 magnetization
Broyden mixing:
rms(total) = 0.65545E+00 rms(broyden)= 0.65473E+00
rms(prec ) = 0.93028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
0.3396 1.0102 2.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7353.98848680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32316063
PAW double counting = 7975.48843836 -7988.71741942
entropy T*S EENTRO = 0.01159678
eigenvalues EBANDS = -1202.09466985
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53923956 eV
energy without entropy = -60.55083634 energy(sigma->0) = -60.54310515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1756244E+00 (-0.1011802E+01)
number of electron 75.9999864 magnetization
augmentation part 11.0104615 magnetization
Broyden mixing:
rms(total) = 0.15547E+01 rms(broyden)= 0.15473E+01
rms(prec ) = 0.22729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8490
1.9708 1.0158 0.3349 0.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7357.80101167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74710770
PAW double counting = 8851.80719370 -8864.08669756
entropy T*S EENTRO = -0.08636884
eigenvalues EBANDS = -1199.38197921
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.36361515 eV
energy without entropy = -60.27724631 energy(sigma->0) = -60.33482554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.8021658E+00 (-0.2992468E+00)
number of electron 75.9999897 magnetization
augmentation part 11.1572988 magnetization
Broyden mixing:
rms(total) = 0.18839E+00 rms(broyden)= 0.15537E+00
rms(prec ) = 0.20050E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8585
1.9750 1.1236 0.7154 0.3312 0.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7357.96261040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78886247
PAW double counting = 8820.91855967 -8833.21435163
entropy T*S EENTRO = -0.01146305
eigenvalues EBANDS = -1198.51858713
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56144934 eV
energy without entropy = -59.54998629 energy(sigma->0) = -59.55762832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 865
total energy-change (2. order) :-0.1250797E+00 (-0.1527309E-01)
number of electron 75.9999899 magnetization
augmentation part 11.1826890 magnetization
Broyden mixing:
rms(total) = 0.21950E+00 rms(broyden)= 0.21691E+00
rms(prec ) = 0.35364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9794
2.0279 1.6878 1.0689 0.6164 0.3323 0.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7358.20610536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73790628
PAW double counting = 8876.89697944 -8889.07497584
entropy T*S EENTRO = 0.01184407
eigenvalues EBANDS = -1198.49031838
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68652906 eV
energy without entropy = -59.69837313 energy(sigma->0) = -59.69047708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1453453E-01 (-0.4285385E-02)
number of electron 75.9999896 magnetization
augmentation part 11.1652058 magnetization
Broyden mixing:
rms(total) = 0.12267E+00 rms(broyden)= 0.12208E+00
rms(prec ) = 0.17330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9223
1.9075 1.6884 0.9208 0.9208 0.5419 0.3336 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.25943433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81126583
PAW double counting = 8908.59475948 -8920.69140621
entropy T*S EENTRO = -0.02014106
eigenvalues EBANDS = -1197.54517899
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67199453 eV
energy without entropy = -59.65185347 energy(sigma->0) = -59.66528084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3030546E-01 (-0.4438523E-02)
number of electron 75.9999900 magnetization
augmentation part 11.1983485 magnetization
Broyden mixing:
rms(total) = 0.34748E+00 rms(broyden)= 0.34677E+00
rms(prec ) = 0.53326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9923
2.3686 1.8616 1.0800 0.8249 0.8249 0.5014 0.3341 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.31233876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80821609
PAW double counting = 8897.55200707 -8909.64891908
entropy T*S EENTRO = 0.03885489
eigenvalues EBANDS = -1197.57826094
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70229999 eV
energy without entropy = -59.74115488 energy(sigma->0) = -59.71525162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.2506222E-02 (-0.4897096E-01)
number of electron 75.9999885 magnetization
augmentation part 11.0937920 magnetization
Broyden mixing:
rms(total) = 0.56361E+00 rms(broyden)= 0.55923E+00
rms(prec ) = 0.82191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9230
2.3331 1.9038 1.0839 0.9235 0.9235 0.5420 0.3334 0.1431 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.89214756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86633414
PAW double counting = 8906.23034501 -8918.30862675
entropy T*S EENTRO = -0.09993088
eigenvalues EBANDS = -1196.93390846
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69979377 eV
energy without entropy = -59.59986289 energy(sigma->0) = -59.66648347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) : 0.5551217E-01 (-0.2849607E-01)
number of electron 75.9999896 magnetization
augmentation part 11.1651842 magnetization
Broyden mixing:
rms(total) = 0.10663E+00 rms(broyden)= 0.99003E-01
rms(prec ) = 0.15049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9753
2.2904 2.2530 1.1224 1.1224 1.0601 0.6806 0.5398 0.3327 0.1433 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.87698374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86620866
PAW double counting = 8894.32540183 -8906.41153829
entropy T*S EENTRO = -0.02168039
eigenvalues EBANDS = -1196.96383040
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64428160 eV
energy without entropy = -59.62260121 energy(sigma->0) = -59.63705480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 898
total energy-change (2. order) :-0.4405011E-01 (-0.1515527E-02)
number of electron 75.9999898 magnetization
augmentation part 11.1829036 magnetization
Broyden mixing:
rms(total) = 0.22858E+00 rms(broyden)= 0.22779E+00
rms(prec ) = 0.34516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0381
2.5346 2.4260 1.5033 1.0396 1.0396 1.0005 0.6792 0.5172 0.3328 0.1433
0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.72826633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83438298
PAW double counting = 8885.09732072 -8897.17585858
entropy T*S EENTRO = 0.00455938
eigenvalues EBANDS = -1197.15861062
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68833171 eV
energy without entropy = -59.69289109 energy(sigma->0) = -59.68985151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 889
total energy-change (2. order) : 0.1321907E-01 (-0.8561412E-03)
number of electron 75.9999896 magnetization
augmentation part 11.1675626 magnetization
Broyden mixing:
rms(total) = 0.99404E-01 rms(broyden)= 0.99195E-01
rms(prec ) = 0.14960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0471
2.8917 2.1566 1.5046 1.2682 1.2682 0.8363 0.8363 0.6101 0.5140 0.3327
0.1433 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.69235173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83747180
PAW double counting = 8884.73196159 -8896.81288864
entropy T*S EENTRO = -0.02544116
eigenvalues EBANDS = -1197.15200523
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67511265 eV
energy without entropy = -59.64967149 energy(sigma->0) = -59.66663226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.5674471E-02 (-0.8172167E-03)
number of electron 75.9999893 magnetization
augmentation part 11.1514297 magnetization
Broyden mixing:
rms(total) = 0.48587E-01 rms(broyden)= 0.46899E-01
rms(prec ) = 0.71183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
3.0829 2.2946 2.2946 1.8312 1.1042 0.7634 0.7634 0.8521 0.7136 0.5165
0.3328 0.1433 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.59433161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83153363
PAW double counting = 8886.50217609 -8898.57880661
entropy T*S EENTRO = -0.05402613
eigenvalues EBANDS = -1197.22547322
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68078712 eV
energy without entropy = -59.62676099 energy(sigma->0) = -59.66277841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.8248950E-02 (-0.2854346E-03)
number of electron 75.9999892 magnetization
augmentation part 11.1430319 magnetization
Broyden mixing:
rms(total) = 0.12771E+00 rms(broyden)= 0.12736E+00
rms(prec ) = 0.19195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
2.8970 2.8330 2.8330 1.7704 1.2490 0.8843 0.8843 0.9475 0.7243 0.5223
0.3328 0.1433 0.4402 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.46456387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82336993
PAW double counting = 8888.98615426 -8901.05878710
entropy T*S EENTRO = -0.06756974
eigenvalues EBANDS = -1197.34578028
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68903607 eV
energy without entropy = -59.62146633 energy(sigma->0) = -59.66651282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.4914141E-02 (-0.9265354E-03)
number of electron 75.9999895 magnetization
augmentation part 11.1599349 magnetization
Broyden mixing:
rms(total) = 0.22968E-01 rms(broyden)= 0.20751E-01
rms(prec ) = 0.31682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
4.2496 2.4748 2.2301 1.4187 1.4187 0.8357 0.8357 0.9445 0.7431 0.7431
0.5295 0.3328 0.1433 0.4125 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.39105933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81888191
PAW double counting = 8889.43992028 -8901.51507928
entropy T*S EENTRO = -0.04239408
eigenvalues EBANDS = -1197.43253216
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68412193 eV
energy without entropy = -59.64172785 energy(sigma->0) = -59.66999057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4460732E-02 (-0.9401457E-04)
number of electron 75.9999895 magnetization
augmentation part 11.1644275 magnetization
Broyden mixing:
rms(total) = 0.61624E-01 rms(broyden)= 0.61389E-01
rms(prec ) = 0.92369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
4.7346 2.7280 2.1696 1.3492 1.3492 0.9182 0.9182 1.0474 1.0474 0.8377
0.7232 0.5247 0.3328 0.1433 0.4101 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.39788285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81658251
PAW double counting = 8889.15215592 -8901.22918694
entropy T*S EENTRO = -0.03495794
eigenvalues EBANDS = -1197.43343410
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68858266 eV
energy without entropy = -59.65362472 energy(sigma->0) = -59.67693001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) : 0.1138700E-02 (-0.7767273E-04)
number of electron 75.9999894 magnetization
augmentation part 11.1595322 magnetization
Broyden mixing:
rms(total) = 0.21444E-01 rms(broyden)= 0.21343E-01
rms(prec ) = 0.31555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
5.2700 2.6825 2.0551 2.0551 1.4199 1.4199 0.8924 0.8924 0.9722 0.8281
0.8281 0.7190 0.5239 0.3328 0.1433 0.2029 0.4062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.40034467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81769926
PAW double counting = 8890.30499958 -8902.38247402
entropy T*S EENTRO = -0.04271082
eigenvalues EBANDS = -1197.42275403
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68744396 eV
energy without entropy = -59.64473314 energy(sigma->0) = -59.67320702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.1076102E-02 (-0.7954691E-04)
number of electron 75.9999894 magnetization
augmentation part 11.1547154 magnetization
Broyden mixing:
rms(total) = 0.22547E-01 rms(broyden)= 0.22213E-01
rms(prec ) = 0.33600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
6.3425 2.8260 2.5264 2.2216 1.2675 1.2675 0.9547 0.9547 0.9848 0.9848
0.9569 0.7529 0.7529 0.5245 0.3328 0.1433 0.2029 0.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.38580025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81711056
PAW double counting = 8890.53092750 -8902.60758272
entropy T*S EENTRO = -0.05032864
eigenvalues EBANDS = -1197.43098726
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68852006 eV
energy without entropy = -59.63819143 energy(sigma->0) = -59.67174385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3390929E-03 (-0.1124637E-04)
number of electron 75.9999894 magnetization
augmentation part 11.1563965 magnetization
Broyden mixing:
rms(total) = 0.75293E-02 rms(broyden)= 0.75171E-02
rms(prec ) = 0.11327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
6.8853 3.3806 2.4873 2.0092 1.7259 0.9897 0.9897 1.1371 1.1371 1.0772
0.8612 0.8612 0.7464 0.7464 0.1433 0.3328 0.5243 0.2029 0.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.38329167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81669580
PAW double counting = 8890.14660709 -8902.22378020
entropy T*S EENTRO = -0.04754213
eigenvalues EBANDS = -1197.43568877
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68885916 eV
energy without entropy = -59.64131702 energy(sigma->0) = -59.67301178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.1079367E-03 (-0.4289742E-05)
number of electron 75.9999894 magnetization
augmentation part 11.1574974 magnetization
Broyden mixing:
rms(total) = 0.26767E-02 rms(broyden)= 0.25305E-02
rms(prec ) = 0.37783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
7.3983 3.5482 2.5406 2.0296 2.0296 0.9848 0.9848 1.1394 1.1394 1.2064
1.2064 0.8702 0.8702 0.7403 0.7403 0.1433 0.3328 0.5244 0.2029 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.38616038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81673926
PAW double counting = 8890.22589759 -8902.30351278
entropy T*S EENTRO = -0.04568187
eigenvalues EBANDS = -1197.43438964
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68896709 eV
energy without entropy = -59.64328522 energy(sigma->0) = -59.67373980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.5589261E-04 (-0.3430794E-06)
number of electron 75.9999894 magnetization
augmentation part 11.1573576 magnetization
Broyden mixing:
rms(total) = 0.15115E-02 rms(broyden)= 0.15073E-02
rms(prec ) = 0.22647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
7.5153 4.2443 2.7541 2.2232 2.2232 1.3128 1.3128 0.9922 0.9922 1.0220
1.0220 1.0353 0.8874 0.8874 0.7881 0.7477 0.1433 0.3328 0.5244 0.2029
0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.38807833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81689106
PAW double counting = 8890.22611044 -8902.30389411
entropy T*S EENTRO = -0.04585262
eigenvalues EBANDS = -1197.43234016
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68902299 eV
energy without entropy = -59.64317037 energy(sigma->0) = -59.67373878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.1716877E-04 (-0.1558160E-06)
number of electron 75.9999894 magnetization
augmentation part 11.1571964 magnetization
Broyden mixing:
rms(total) = 0.24690E-03 rms(broyden)= 0.22650E-03
rms(prec ) = 0.29493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
7.8610 4.1571 2.7876 2.5098 2.0493 0.9932 0.9932 1.3097 1.1017 1.1017
1.1808 1.1808 0.9672 0.9672 0.7822 0.7822 0.7375 0.1433 0.3328 0.5244
0.2029 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.38771576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81691069
PAW double counting = 8890.18855283 -8902.26636905
entropy T*S EENTRO = -0.04609544
eigenvalues EBANDS = -1197.43246416
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68904015 eV
energy without entropy = -59.64294471 energy(sigma->0) = -59.67367501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) :-0.7218674E-05 (-0.2786230E-07)
number of electron 75.9999894 magnetization
augmentation part 11.1571964 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.70563695
-Hartree energ DENC = -7359.38590514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81680845
PAW double counting = 8890.14679536 -8902.22457854
entropy T*S EENTRO = -0.04611451
eigenvalues EBANDS = -1197.43419373
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68904737 eV
energy without entropy = -59.64293286 energy(sigma->0) = -59.67367587
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -96.7007 2 -95.7507 3 -77.5538 4 -86.6122 5 -86.6827
6 -86.6613 7 -85.1068 8 -85.1791 9 -88.6925 10 -85.1236
11 -86.0611 12 -83.3466
E-fermi : -7.1986 XC(G=0): -2.1999 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4752 2.00000
2 -31.3017 2.00000
3 -30.6426 2.00000
4 -30.6088 2.00000
5 -30.3698 2.00000
6 -29.5705 2.00000
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18 -12.1278 2.00000
19 -11.8255 2.00000
20 -11.6784 2.00000
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22 -11.5057 2.00000
23 -11.4648 2.00000
24 -11.0150 2.00000
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38 -7.2926 1.70632
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42 -0.0500 0.00000
43 0.8050 0.00000
44 1.0145 0.00000
45 1.2387 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -31.3033 2.00000
3 -30.6438 2.00000
4 -30.6099 2.00000
5 -30.3709 2.00000
6 -29.5717 2.00000
7 -29.0906 2.00000
8 -28.9828 2.00000
9 -26.2017 2.00000
10 -21.0944 2.00000
11 -15.4031 2.00000
12 -13.9863 2.00000
13 -13.9448 2.00000
14 -13.5746 2.00000
15 -13.2765 2.00000
16 -12.8525 2.00000
17 -12.7229 2.00000
18 -12.1289 2.00000
19 -11.8266 2.00000
20 -11.6794 2.00000
21 -11.5803 2.00000
22 -11.5070 2.00000
23 -11.4664 2.00000
24 -11.0164 2.00000
25 -10.8899 2.00000
26 -10.7427 2.00000
27 -10.5999 2.00000
28 -10.4634 2.00000
29 -10.1603 2.00000
30 -10.1044 2.00000
31 -9.9138 2.00000
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33 -9.1785 2.00000
34 -8.9521 2.00000
35 -7.9418 2.00000
36 -7.6309 2.00916
37 -7.3469 1.94732
38 -7.2941 1.71512
39 -7.1113 0.33360
40 -1.7217 0.00000
41 -1.0670 0.00000
42 -0.0342 0.00000
43 0.7544 0.00000
44 0.8585 0.00000
45 1.3160 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4764 2.00000
2 -31.3029 2.00000
3 -30.6441 2.00000
4 -30.6101 2.00000
5 -30.3708 2.00000
6 -29.5720 2.00000
7 -29.0906 2.00000
8 -28.9826 2.00000
9 -26.2017 2.00000
10 -21.0943 2.00000
11 -15.4032 2.00000
12 -13.9848 2.00000
13 -13.9452 2.00000
14 -13.5766 2.00000
15 -13.2768 2.00000
16 -12.8510 2.00000
17 -12.7234 2.00000
18 -12.1280 2.00000
19 -11.8273 2.00000
20 -11.6836 2.00000
21 -11.5744 2.00000
22 -11.5061 2.00000
23 -11.4658 2.00000
24 -11.0184 2.00000
25 -10.8890 2.00000
26 -10.7475 2.00000
27 -10.6000 2.00000
28 -10.4639 2.00000
29 -10.1597 2.00000
30 -10.1045 2.00000
31 -9.9113 2.00000
32 -9.2278 2.00000
33 -9.1782 2.00000
34 -8.9530 2.00000
35 -7.9429 2.00000
36 -7.6311 2.00914
37 -7.3469 1.94719
38 -7.2936 1.71240
39 -7.1118 0.33661
40 -1.7040 0.00000
41 -0.9645 0.00000
42 -0.3730 0.00000
43 0.9417 0.00000
44 1.1313 0.00000
45 1.4128 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.4763 2.00000
2 -31.3031 2.00000
3 -30.6439 2.00000
4 -30.6102 2.00000
5 -30.3711 2.00000
6 -29.5718 2.00000
7 -29.0906 2.00000
8 -28.9824 2.00000
9 -26.2017 2.00000
10 -21.0943 2.00000
11 -15.4033 2.00000
12 -13.9861 2.00000
13 -13.9446 2.00000
14 -13.5745 2.00000
15 -13.2769 2.00000
16 -12.8524 2.00000
17 -12.7228 2.00000
18 -12.1288 2.00000
19 -11.8265 2.00000
20 -11.6795 2.00000
21 -11.5803 2.00000
22 -11.5069 2.00000
23 -11.4662 2.00000
24 -11.0166 2.00000
25 -10.8900 2.00000
26 -10.7423 2.00000
27 -10.6000 2.00000
28 -10.4637 2.00000
29 -10.1605 2.00000
30 -10.1041 2.00000
31 -9.9142 2.00000
32 -9.2288 2.00000
33 -9.1785 2.00000
34 -8.9524 2.00000
35 -7.9419 2.00000
36 -7.6307 2.00919
37 -7.3470 1.94753
38 -7.2941 1.71504
39 -7.1117 0.33604
40 -1.7077 0.00000
41 -1.0741 0.00000
42 -0.0324 0.00000
43 0.5726 0.00000
44 1.0197 0.00000
45 1.3111 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.4764 2.00000
2 -31.3031 2.00000
3 -30.6438 2.00000
4 -30.6100 2.00000
5 -30.3709 2.00000
6 -29.5719 2.00000
7 -29.0904 2.00000
8 -28.9826 2.00000
9 -26.2015 2.00000
10 -21.0942 2.00000
11 -15.4033 2.00000
12 -13.9847 2.00000
13 -13.9452 2.00000
14 -13.5768 2.00000
15 -13.2769 2.00000
16 -12.8508 2.00000
17 -12.7231 2.00000
18 -12.1279 2.00000
19 -11.8271 2.00000
20 -11.6834 2.00000
21 -11.5742 2.00000
22 -11.5063 2.00000
23 -11.4661 2.00000
24 -11.0184 2.00000
25 -10.8887 2.00000
26 -10.7472 2.00000
27 -10.6000 2.00000
28 -10.4635 2.00000
29 -10.1593 2.00000
30 -10.1045 2.00000
31 -9.9115 2.00000
32 -9.2278 2.00000
33 -9.1780 2.00000
34 -8.9532 2.00000
35 -7.9428 2.00000
36 -7.6312 2.00911
37 -7.3469 1.94704
38 -7.2934 1.71109
39 -7.1115 0.33474
40 -1.7169 0.00000
41 -0.9302 0.00000
42 -0.3314 0.00000
43 0.9298 0.00000
44 1.0129 0.00000
45 1.2391 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.4762 2.00000
2 -31.3029 2.00000
3 -30.6440 2.00000
4 -30.6100 2.00000
5 -30.3711 2.00000
6 -29.5716 2.00000
7 -29.0906 2.00000
8 -28.9824 2.00000
9 -26.2016 2.00000
10 -21.0943 2.00000
11 -15.4032 2.00000
12 -13.9846 2.00000
13 -13.9453 2.00000
14 -13.5764 2.00000
15 -13.2769 2.00000
16 -12.8507 2.00000
17 -12.7232 2.00000
18 -12.1281 2.00000
19 -11.8271 2.00000
20 -11.6839 2.00000
21 -11.5738 2.00000
22 -11.5060 2.00000
23 -11.4658 2.00000
24 -11.0187 2.00000
25 -10.8888 2.00000
26 -10.7472 2.00000
27 -10.6002 2.00000
28 -10.4639 2.00000
29 -10.1597 2.00000
30 -10.1046 2.00000
31 -9.9113 2.00000
32 -9.2281 2.00000
33 -9.1778 2.00000
34 -8.9529 2.00000
35 -7.9431 2.00000
36 -7.6311 2.00913
37 -7.3466 1.94638
38 -7.2934 1.71112
39 -7.1121 0.33853
40 -1.7040 0.00000
41 -0.9355 0.00000
42 -0.3371 0.00000
43 0.7402 0.00000
44 1.1785 0.00000
45 1.2587 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.4762 2.00000
2 -31.3033 2.00000
3 -30.6437 2.00000
4 -30.6099 2.00000
5 -30.3713 2.00000
6 -29.5716 2.00000
7 -29.0902 2.00000
8 -28.9826 2.00000
9 -26.2016 2.00000
10 -21.0944 2.00000
11 -15.4031 2.00000
12 -13.9860 2.00000
13 -13.9445 2.00000
14 -13.5745 2.00000
15 -13.2767 2.00000
16 -12.8524 2.00000
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19 -11.8265 2.00000
20 -11.6792 2.00000
21 -11.5806 2.00000
22 -11.5068 2.00000
23 -11.4664 2.00000
24 -11.0165 2.00000
25 -10.8899 2.00000
26 -10.7423 2.00000
27 -10.6001 2.00000
28 -10.4639 2.00000
29 -10.1605 2.00000
30 -10.1039 2.00000
31 -9.9143 2.00000
32 -9.2287 2.00000
33 -9.1780 2.00000
34 -8.9519 2.00000
35 -7.9419 2.00000
36 -7.6308 2.00918
37 -7.3469 1.94710
38 -7.2941 1.71534
39 -7.1117 0.33586
40 -1.7206 0.00000
41 -1.0366 0.00000
42 -0.0173 0.00000
43 0.6713 0.00000
44 0.9075 0.00000
45 1.1708 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.4753 2.00000
2 -31.3022 2.00000
3 -30.6427 2.00000
4 -30.6089 2.00000
5 -30.3701 2.00000
6 -29.5705 2.00000
7 -29.0896 2.00000
8 -28.9815 2.00000
9 -26.2004 2.00000
10 -21.0940 2.00000
11 -15.4026 2.00000
12 -13.9839 2.00000
13 -13.9447 2.00000
14 -13.5756 2.00000
15 -13.2758 2.00000
16 -12.8499 2.00000
17 -12.7223 2.00000
18 -12.1275 2.00000
19 -11.8264 2.00000
20 -11.6828 2.00000
21 -11.5730 2.00000
22 -11.5051 2.00000
23 -11.4653 2.00000
24 -11.0174 2.00000
25 -10.8879 2.00000
26 -10.7462 2.00000
27 -10.5990 2.00000
28 -10.4625 2.00000
29 -10.1584 2.00000
30 -10.1039 2.00000
31 -9.9106 2.00000
32 -9.2265 2.00000
33 -9.1766 2.00000
34 -8.9516 2.00000
35 -7.9420 2.00000
36 -7.6300 2.00931
37 -7.3456 1.94322
38 -7.2922 1.70418
39 -7.1106 0.32956
40 -1.7136 0.00000
41 -0.9034 0.00000
42 -0.2996 0.00000
43 0.8116 0.00000
44 1.1181 0.00000
45 1.3127 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.966 27.867 0.001 0.001 -0.003 0.001 0.001 -0.005
27.867 38.897 0.001 0.001 -0.004 0.002 0.002 -0.007
0.001 0.001 4.396 -0.000 0.002 8.204 -0.001 0.004
0.001 0.001 -0.000 4.399 -0.000 -0.001 8.209 -0.000
-0.003 -0.004 0.002 -0.000 4.398 0.004 -0.000 8.208
0.001 0.002 8.204 -0.001 0.004 15.320 -0.001 0.007
0.001 0.002 -0.001 8.209 -0.000 -0.001 15.329 -0.000
-0.005 -0.007 0.004 -0.000 8.208 0.007 -0.000 15.327
total augmentation occupancy for first ion, spin component: 1
12.892 -7.022 1.326 0.207 -0.873 -0.540 -0.079 0.355
-7.022 4.078 -0.894 -0.134 0.601 0.340 0.048 -0.229
1.326 -0.894 4.698 -0.145 0.785 -1.485 0.059 -0.349
0.207 -0.134 -0.145 6.611 0.076 0.060 -2.285 -0.031
-0.873 0.601 0.785 0.076 6.333 -0.350 -0.030 -2.148
-0.540 0.340 -1.485 0.060 -0.350 0.500 -0.023 0.146
-0.079 0.048 0.059 -2.285 -0.030 -0.023 0.825 0.011
0.355 -0.229 -0.349 -0.031 -2.148 0.146 0.011 0.766
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 20.07864 20.07864 20.07864
Ewald 100.99559 2968.31883 -1327.61353 52.26746 25.37583 -247.90312
Hartree 1947.20580 4722.70171 689.47401 -17.88813 63.60292 -159.73133
E(xc) -407.12478 -407.79370 -408.01733 0.12645 -0.12323 -0.40317
Local -3125.81045 -8796.16587 -445.70405 -14.17172 -90.97031 393.32930
n-local -306.17353 -307.28237 -301.11891 2.51421 0.49336 -0.00991
augment 150.30027 152.90177 149.97141 -2.37068 0.56130 1.49056
Kinetic 1607.84296 1637.85547 1612.68975 -18.94332 0.49912 12.54225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.6854929 -9.3855274 -10.2400176 1.5342704 -0.5610052 -0.6854187
in kB -20.3244091 -15.0372792 -16.4063241 2.4581733 -0.8988299 -1.0981623
external PRESSURE = -17.2560041 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.299E+02 -.260E+02 -.957E+01 -.296E+02 0.265E+02 0.960E+01 -.220E+00 -.250E+00 -.270E+00 0.260E-03 -.214E-03 -.595E-04
-.710E+01 0.708E+02 0.276E+01 -.290E+00 -.716E+02 -.223E+01 0.752E+01 0.448E+00 -.419E+00 -.165E-03 0.253E-03 -.651E-04
0.111E+02 0.349E+02 -.179E+03 -.235E+02 -.612E+02 0.202E+03 0.127E+02 0.263E+02 -.226E+02 -.817E-04 0.996E-04 -.177E-03
0.362E+02 -.180E+03 0.353E+03 -.329E+02 0.201E+03 -.400E+03 -.316E+01 -.214E+02 0.470E+02 0.298E-03 -.132E-03 -.267E-03
-.102E+03 -.211E+03 -.309E+03 0.122E+03 0.240E+03 0.346E+03 -.206E+02 -.292E+02 -.365E+02 0.198E-03 -.356E-03 0.836E-04
0.393E+03 -.412E+02 -.101E+03 -.444E+03 0.301E+02 0.113E+03 0.506E+02 0.109E+02 -.116E+02 0.653E-03 -.262E-03 -.146E-04
0.338E+03 -.475E+02 -.195E+03 -.368E+03 0.743E+02 0.214E+03 0.299E+02 -.268E+02 -.188E+02 0.489E-03 0.425E-03 -.257E-03
-.737E+01 0.228E+03 -.344E+03 0.159E+02 -.257E+03 0.383E+03 -.855E+01 0.292E+02 -.382E+02 -.157E-03 0.390E-04 0.695E-04
-.469E+03 -.128E+03 0.113E+03 0.516E+03 0.139E+03 -.136E+03 -.467E+02 -.110E+02 0.229E+02 -.966E-03 -.121E-03 0.168E-03
0.256E+03 0.214E+03 0.288E+03 -.284E+03 -.237E+03 -.320E+03 0.286E+02 0.234E+02 0.315E+02 0.162E-03 0.274E-03 -.277E-03
-.126E+03 -.435E+02 0.367E+03 0.149E+03 0.681E+02 -.394E+03 -.233E+02 -.240E+02 0.274E+02 -.268E-03 0.797E-03 0.593E-04
-.366E+03 0.150E+03 0.147E+02 0.378E+03 -.153E+03 -.145E+02 -.128E+02 0.269E+01 -.400E+00 -.318E-04 0.213E-03 -.247E-03
-----------------------------------------------------------------------------------------------
-.140E+02 0.199E+02 0.244E-01 -.568E-13 -.853E-13 0.639E-13 0.140E+02 -.199E+02 -.604E-03 0.390E-03 0.101E-02 -.983E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.06967 7.69180 5.40914 0.092981 0.263060 -0.246039
3.30528 3.49835 5.06850 0.123030 -0.362669 0.103771
4.20365 6.24306 5.56516 0.287265 -0.078752 0.180337
3.17895 8.33710 3.97299 0.059158 -0.031086 0.068707
3.71621 8.58937 6.54060 -0.019885 0.119056 -0.014198
1.57726 7.37103 5.75369 -0.150913 -0.200546 0.075435
2.28342 4.56881 5.73372 0.108513 -0.009497 0.022385
3.55066 2.54952 6.31454 -0.051219 -0.193982 0.280308
5.34437 6.64558 4.95858 0.055345 0.142250 0.020758
2.39874 2.70182 4.02556 0.391276 -0.279743 0.002841
4.08631 4.53734 4.09857 0.071942 0.608466 -0.322562
5.52952 2.99373 5.03165 -0.967494 0.023443 -0.171742
-----------------------------------------------------------------------------------
total drift: 0.006845 -0.021870 0.022844
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6890473728 eV
energy without entropy= -59.6429328637 energy(sigma->0) = -59.67367587
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.636 0.946 0.493 2.076
2 0.596 0.898 0.508 2.002
3 1.099 1.778 0.029 2.905
4 1.477 3.742 0.006 5.225
5 1.478 3.738 0.006 5.222
6 1.477 3.745 0.007 5.230
7 1.473 3.752 0.005 5.230
8 1.477 3.746 0.006 5.229
9 1.498 3.627 0.015 5.140
10 1.474 3.750 0.006 5.230
11 1.483 3.722 0.005 5.210
12 1.489 3.602 0.001 5.092
--------------------------------------------------
tot 15.66 37.05 1.09 53.79
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 200.524
User time (sec): 199.452
System time (sec): 1.072
Elapsed time (sec): 200.685
Maximum memory used (kb): 917440.
Average memory used (kb): N/A
Minor page faults: 189829
Major page faults: 0
Voluntary context switches: 3610